ID: ALA5185630

Max Phase: Preclinical

Molecular Formula: C60H79Cl2N7O13S

Molecular Weight: 1209.30

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C60H79Cl2N7O13S/c1-41-56(83-40-65-41)44-10-7-42(8-11-44)36-64-58(73)51-35-47(70)38-69(51)59(74)57(60(2,3)4)67-54(71)15-17-75-18-19-76-20-21-77-22-23-78-24-25-79-26-27-80-28-29-81-30-31-82-52-14-12-45(50-39-68-16-5-6-53(68)66-50)34-46(52)37-63-55(72)33-43-9-13-48(61)49(62)32-43/h7-14,32,34,39-40,47,51,57,70H,5-6,15-31,33,35-38H2,1-4H3,(H,63,72)(H,64,73)(H,67,71)/t47-,51+,57-/m1/s1

Standard InChI Key:  CUEHDGXRMAWGBL-NSONYEDRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1209.30

Molecular Weight (Monoisotopic): 1207.4834

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Dölle A, Adhikari B, Krämer A, Weckesser J, Berner N, Berger LM, Diebold M, Szewczyk MM, Barsyte-Lovejoy D, Arrowsmith CH, Gebel J, Löhr F, Dötsch V, Eilers M, Heinzlmeir S, Kuster B, Sotriffer C, Wolf E, Knapp S..  (2021)  Design, Synthesis, and Evaluation of WD-Repeat-Containing Protein 5 (WDR5) Degraders.,  64  (15.0): [PMID:33980013] [10.1021/acs.jmedchem.1c00146]

Source

Source(1):

• Scientific Literature